no code implementations • ICML 2020 • Di Chen, Yiwei Bai, Wenting Zhao, Sebastian Ament, John Gregoire, Carla Gomes
We introduce Deep Reasoning Networks (DRNets), an end-to-end framework that combines deep learning with constraint reasoning for solving pattern de-mixing problems, typically in an unsupervised or very-weakly-supervised setting.
no code implementations • 3 Feb 2023 • Junwen Bai, Yuanqi Du, Yingheng Wang, Shufeng Kong, John Gregoire, Carla Gomes
Modern machine learning techniques have been extensively applied to materials science, especially for property prediction tasks.
no code implementations • 14 Feb 2019 • Sebastian Ament, John Gregoire, Carla Gomes
In particular, we demonstrate the effectiveness of PMF in conjunction with the EMG mixture model on synthetic data and two real-world applications: X-ray diffraction and Raman spectroscopy.
1 code implementation • 7 May 2018 • Junwen Bai, Zihang Lai, Runzhe Yang, Yexiang Xue, John Gregoire, Carla Gomes
We propose imitation refinement, a novel approach to refine imperfect input patterns, guided by a pre-trained classifier incorporating prior knowledge from simulated theoretical data, such that the refined patterns imitate the ideal data.
1 code implementation • 3 Oct 2016 • Yexiang Xue, Junwen Bai, Ronan Le Bras, Brendan Rappazzo, Richard Bernstein, Johan Bjorck, Liane Longpre, Santosh K. Suram, Robert B. van Dover, John Gregoire, Carla P. Gomes
A key problem in materials discovery, the phase map identification problem, involves the determination of the crystal phase diagram from the materials' composition and structural characterization data.